1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol

C19H21N3O2S2 — CID 85456397

IUPAC1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CSc2nnc(Nc3ccccc3)s2)c1
InChIInChI=1S/C19H21N3O2S2/c1-13-8-9-14(2)17(10-13)24-11-16(23)12-25-19-22-21-18(26-19)20-15-6-4-3-5-7-15/h3-10,16,23H,11-12H2,1-2H3,(H,20,21)
InChIKeyGBEGAXRLSOCPKU-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.43
Rot. Bonds8

About 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol

1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol (PubChem CID 85456397) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
PubChem CID85456397
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CSc2nnc(Nc3ccccc3)s2)c1
InChIInChI=1S/C19H21N3O2S2/c1-13-8-9-14(2)17(10-13)24-11-16(23)12-25-19-22-21-18(26-19)20-15-6-4-3-5-7-15/h3-10,16,23H,11-12H2,1-2H3,(H,20,21)
InChIKeyGBEGAXRLSOCPKU-UHFFFAOYSA-N
XLogP4.43
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(4-fluorophenoxy)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 17483221
1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859408
(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 39972630
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2104348
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 2530739
1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 45356021
1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 60585197
1-[(4-chlorophenyl)methoxy]-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 18207905
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965
(2R)-1-(2,5-dimethylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 7024944
(2R)-1-(diethylamino)-3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 41299397

Frequently Asked Questions

What is the IUPAC name of 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol (CID 85456397) is 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OCC(O)CSc2nnc(Nc3ccccc3)s2)c1.
What is the InChIKey of 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol?
The InChIKey is GBEGAXRLSOCPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-13-8-9-14(2)17(10-13)24-11-16(23)12-25-19-22-21-18(26-19)20-15-6-4-3-5-7-15/h3-10,16,23H,11-12H2,1-2H3,(H,20,21).
What are the key properties of 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol?
1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol has a molecular weight of 387.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 85456397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).